LiCo2OF3
This compound is a complex inorganic material containing lithium, cobalt, oxygen, and fluorine. It is primarily studied in the context of advanced battery research and solid-state chemistry for its potential as a cathode material.
Overview
Key Properties
Cross-validated computational properties for LiCo2OF3, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
1.48–2.32 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.059 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
2 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCo2OF3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.09 | 0.0593 | -6.050 | 4.13 |
| Imm2 (No. 44) | orthorhombic | 1.91 | 0.0644 | -6.045 | 4.10 |
| C2/m (No. 12) | monoclinic | 1.93 | 0.0728 | -6.036 | 4.11 |
| Pm (No. 6) | monoclinic | 1.78 | 0.0732 | -6.036 | 4.10 |
| Pnma (No. 62) | orthorhombic | 2.30 | 0.0828 | -6.026 | 4.05 |
| Pnma (No. 62) | orthorhombic | 2.32 | 0.0830 | -6.026 | 4.10 |
| P-3m1 (No. 164) | trigonal | 2.02 | 0.0834 | -6.026 | 4.10 |
| P43 (No. 78) | tetragonal | 2.10 | 0.0879 | -6.021 | 4.11 |
| P2 (No. 3) | monoclinic | 1.77 | 0.0956 | -6.013 | 4.09 |
| P1 (No. 1) | triclinic | 1.48 | 0.1031 | -6.006 | 4.10 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1478 | -5.961 | 4.08 |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where LiCo2OF3 is used.
Battery researchSolid-state ionicsMaterials science development
Reference
Frequently Asked Questions
Common questions about LiCo2OF3, answered from cross-validated data.
What is LiCo2OF3?
This compound is a complex inorganic material containing lithium, cobalt, oxygen, and fluorine. It is primarily studied in the context of advanced battery research and solid-state chemistry for its potential as a cathode material.
More questions
What is LiCo2OF3 used for?
LiCo2OF3 is used in battery research, solid-state ionics, and materials science development.
What is the band gap of LiCo2OF3?
LiCo2OF3 has a DFT-computed band gap of 1.48–2.32 eV across 16 reported structures.
Is LiCo2OF3 a metal, semiconductor, or insulator?
With a band gap up to 2.32 eV it is a semiconductor.
Is LiCo2OF3 thermodynamically stable?
LiCo2OF3 has a lowest energy above hull of 0.059 eV/atom (metastable).
What is the crystal structure of LiCo2OF3?
The lowest-energy reported polymorph of LiCo2OF3 is trigonal symmetry, space group R3m (No. 160).
What is the density of LiCo2OF3?
The computed density of the ground-state structure of LiCo2OF3 is 4.13 g/cm³.
How many polymorphs of LiCo2OF3 are known?
16 structures of LiCo2OF3 are reported across 2 databases, spanning 11 distinct space groups.
What elements does LiCo2OF3 contain?
LiCo2OF3 contains Co, F, Li, and O (4 elements).
Where does the data for LiCo2OF3 come from?
LiCo2OF3 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze LiCo2OF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →